4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

C15H23N3O9S3 — CID 25066438

IUPAC4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C15H23N3O9S3/c1-3-16-12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(24,25)17-15(19)26-6-4-5-7-27-18(20)21/h9-10,12,16H,3-8H2,1-2H3,(H,17,19)/t10?,12-/m0/s1
InChIKeyKPPMCTSUEQFSBN-KFJBMODSSA-N
MW485.56 g/mol
LogP1.37
Rot. Bonds10

About 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate

4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (PubChem CID 25066438) has the molecular formula C15H23N3O9S3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.

Molecular Properties

Compound Name4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
PubChem CID25066438
Molecular FormulaC15H23N3O9S3
Molecular Weight485.56 g/mol
Exact Mass485.06
IUPAC Name4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate
SMILESCCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21
InChIInChI=1S/C15H23N3O9S3/c1-3-16-12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(24,25)17-15(19)26-6-4-5-7-27-18(20)21/h9-10,12,16H,3-8H2,1-2H3,(H,17,19)/t10?,12-/m0/s1
InChIKeyKPPMCTSUEQFSBN-KFJBMODSSA-N
XLogP1.37
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The IUPAC name of 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate (CID 25066438) is 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate.
What is the SMILES notation for 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The canonical SMILES for 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is CCN[C@H]1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)OCCCCO[N+](=O)[O-])cc21.
What is the InChIKey of 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
The InChIKey is KPPMCTSUEQFSBN-KFJBMODSSA-N. The full InChI is InChI=1S/C15H23N3O9S3/c1-3-16-12-8-10(2)29(22,23)14-11(12)9-13(28-14)30(24,25)17-15(19)26-6-4-5-7-27-18(20)21/h9-10,12,16H,3-8H2,1-2H3,(H,17,19)/t10?,12-/m0/s1.
What are the key properties of 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate?
4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate has a molecular weight of 485.56 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl N-[[(4S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]carbamate is sourced from PubChem (CID 25066438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).